MMsINC Database Search


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MMsINC code: MMs02821044

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(NCc1cccnc1)\C=C\c1ccccc1

InChI:

InChI=1/C15H14N2O/c18-15(9-8-13-5-2-1-3-6-13)17-12-14-7-4-10-16-11-14/h1-11H,12H2,(H,17,18)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3136 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.54659	SlogP: 2.6776	Reactive groups: 0

Topological Properties
Globularity: 0.0350532	Sterimol/B1: 3.21682	Sterimol/B2: 3.52353	Sterimol/B3: 3.70654
Sterimol/B4: 5.33587	Sterimol/L: 16.5776

Surface and Volume Properties
Accessible surface: 503.752	Positive charged surface: 304.276	Negative charged surface: 199.476	Volume: 244.875
Hydrophobic surface: 432.768	Hydrophilic surface: 70.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.